Listar por autor "Badía-Domínguez, María Irene"
Mostrando ítems 1-18 de 18
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A theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
π-Conjugated diradical compounds which feature unpaired electrons in the ground state are essential for understanding the nature of chemical bonds and have potential applications in material science1. In fact, an important ... -
Caracterización de sistemas basados en carbazol con transformación reversible entre birradical aislado y σ-agregados
Badía-Domínguez, María Irene; Gámez-Valenzuela, Sergio; Capel-Ferrón, Cristina; Ponce-Ortiz, Rocío
; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Hartl, Frantisek; Li, Hongxiang; Ruiz-Delgado, María del Carmen[et al.] (2017-07-03)
El desarrollo de la química de moléculas orgánicas π-conjugadas que tienen una capa de valencia que no está completamente llena, también conocidas como sistemas de capa abierta, ha atraído mucho interés en estos últimos ... -
Carbazole and indolcarbazole-based systems: impact of the structural changes on the system properties
Badía-Domínguez, María Irene; Hartl, Frantisek; Li, Hongxiang; Seki, Shu; Sakamaki, Daisuke; Negri, Fabrizia; López Navarrete, Juan T.; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen[et al.] (2022)
π-Conjugated diradical compounds, featuring unique unsaturated valences and radical centres in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications ... -
Carbazole-based Diradicals for Dynamic Covalent Chemistry
Ruiz-Delgado, María del Carmen; Hartl, Frantisek; Li, Hongxiang; Sancho-García, Juan C.; Pérez Guardiola, Andrés; Rodríguez-González, Sandra; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Badía-Domínguez, María Irene[et al.] (2020-01-29)
Dynamic covalent chemistry (DCC) is focused on the creation of structural scaffolds based on chemical components that interact through strong but reversible bonds. In fact, dynamic covalent bonds receive lot of attention ... -
Computational study of coronoid carbazole based Macrocycles: influence of isomerism.
Muñoz Alba, Fernando; Badía-Domínguez, María Irene; Sancho-García, Juan C.; Ruiz-Delgado, María del Carmen (2023)
Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties, such as high hole-transporting mobilities, when compared to other heterocycles. ... -
Cyclophane self-assembly from carbazole-based diradicals
Badía-Domínguez, María Irene; Hartl, Frantisek; Hongxiang, Li; Seki, Shu; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen[et al.] (2022-06-30)
The investigation of π-conjugated diradical compounds, featuring radical centers in the ground state, is key to understanding the nature of chemical bonds.[1] Occasionally, these systems can form long σ C-C bonds between ... -
Dicyanomethylene-substituted indolocarbazole diradicals: Investigating their challenging chemical reactivity and physical properties.
Badía-Domínguez, María Irene; Wang, Deliang; Nash, Rosie; Hernández-Jolín, Víctor; Li, Hongxiang; Hartl, František; Ruiz-Delgado, María del Carmen[et al.] (2024)
π-Conjugated diradical compounds, with unpaired electrons in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications in material science[1]. It has been ... -
Estudio del efecto fotocrómico reversible de un sistema quinoide basado en carbazol
Gámez-Valenzuela, Sergio; Badía-Domínguez, María Irene; Capel-Ferrón, Cristina; Ponce-Ortiz, Rocío; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Hartl, Frantisek; Li, Hongxiang; Ruiz-Delgado, María del Carmen[et al.] (2017-07-03)
Hoy en día, el uso de materiales de naturaleza orgánica se presenta como un recurso ecológico y asequible para el diseño de dispositivos electrónicos. Entre ellos, los materiales sensibles a estímulos tienen además numerosas ... -
Formation of stimuli-responsive cyclophanes by self-assembly: the case of carbazole-based biradicals
Ruiz-Delgado, María del Carmen; Badía-Domínguez, María Irene; Hernández-Jolín, Víctor; Hartl, Frantisek; Hongxiang, Li; Sancho-García, Juan C.; Pérez Guardiola, Andrés; Rodríguez-González, Sandra[et al.] (2019-01-16)
Dynamic covalent bonds has recently received lot of attention because of their unique feature to become reversible under mild conditions.[1] In this context, π-conjugated biradical compounds has emerged as essential building ... -
Impact of the dicyanomethylene substitution position on the cyclophane macrocycle formation in carbazole-based biradicals
Badía-Domínguez, María Irene; Sakamaki, Daisuke; Seki, Shu; Hartl, Frantisek; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen; Hongxiang, Li[et al.] (2019-01-16)
π-Conjugated biradical compounds, featuring unique unsaturated valences and radical centers in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications ... -
Improved prediction of the optical properties in pi-conjugated polymers: the case of benzochalcogenodiazole-based copolymers with different heteroatom substitution
Gámez Valenzuela, Sergio; Badía-Domínguez, María Irene; Herrero-Carvajal, Daniel; Gibson, G. L.; Seferos, D. S.; López-Navarrete, Juan Teodomiro; Ruiz-Delgado, María del Carmen[et al.] (2019-01-16)
Donor−acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps.1 One outstanding D−A polymer is poly(cyclopentadithiophene)benzothiadiazole, ... -
Investigation of the charge-transport and optoelectronic properties of carbazole-based macrocycles
Badía-Domínguez, María Irene; Yang, Anna; Moore, Jeffrey; Huang, Feihe; González Núñez, Raúl; Gámez-Valenzuela, Sergio; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen; Ponce-Ortiz, Rocío[et al.] (2022)
Molecular systems have proven to be efficient active materials in electronics, being possible alternatives to the inorganic semiconductors used nowadays in electronic devices. In this project, an experimental and theoretical ... -
Modelling the optical properties of Benzochalcogenodiazole-based Copolymers using Tuned Range-Separated Hybrid Functionals
Ruiz-Delgado, María del Carmen; Gámez Valenzuela, Sergio; Badía-Domínguez, María Irene; Herrero-Carvajal, Daniel; Seferos, D. S.; Gibson, G. L.; López-Navarrete, Juan Teodomiro[et al.] (2019-10-23)
Since the discovery of organic semiconductors, these systems have been deeply investigated and many strategies to module their optical and electronic properties have been established. In this sense, Donor-acceptor (D−A) ... -
Multiresponsive chromic soft materials: formation of strongly coupled σ-dimers from IndoloCarbazole-based biradicaloids
Hartl, Frantisek; Li, Hongxiang; Badía-Domínguez, María Irene; Sancho-García, Juan C.; Pérez Guardiola, Andrés; Rodríguez-González, Sandra; López-Navarrete, Juan Teodomiro; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen[et al.] (2018-12-18)
Dynamic covalent chemistry is focused on the creation of structural scaffolds based on chemical components that interact through strong but reversible bonds. In fact, dynamic covalent bonds receive lot of attention because ... -
Studying the electronic and charge transport properties of two cyclocarbazole derivates
González-Núñez, Raúl; Badía-Domínguez, María Irene; Gámez-Valenzuela, Sergio; Yang, Anna; Moore, Jeffrey; Huang, Feihe; Hernández-Jolín, Víctor; Ruiz-Delgado, María del Carmen; Ponce-Ortiz, Rocío[et al.] (2022-06-30)
Molecular systems have proven to be efficient active materials in electronics, being possible alternatives to the inorganic semiconductors used nowadays in electronic devices. For this reason, organic electronics has emerged ... -
Theoretical study of the electronic and charge transport properties of Coronoid Carbazole-based Macrocycles
Muñoz-Alba, Fernando; Badía-Domínguez, María Irene; Sancho-García, Juan-Carlos; Ruiz-Delgado, María del Carmen (2024-02)
Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties compared to other heterocycles.1 Furthermore, conjugated macrocycles should ... -
Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position
Badía-Domínguez, María Irene; Canola, Sofía; Hernández-Jolín, Víctor; López-Navarrete, Juan Teodomiro; Sancho-García, Juan C.; Negri, Fabrizia; Ruiz-Delgado, María del Carmen[et al.] (American Chemical Society, 2022-06-23)
In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency ... -
Understanding the diradical character, cyclophane formation and molecular properties of carbazole-based systems
(UMA Editorial, 2023)La presente Tesis Doctoral se centra en el estudio exhaustivo de las propiedades moleculares y electrónicas de ciertos sistemas basados en Carbazol (Cz) y en su homólogo de cadena larga llamado Indolcarbazol (ICz), combinando ...